6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine

C24H33N7 — CID 139996416

IUPAC6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine
SMILESCc1nc(N2CCN(C)CC2)nc2c1nc(-c1ccccc1)n2CCC1CCNCC1
InChIInChI=1S/C24H33N7/c1-18-21-23(28-24(26-18)30-16-14-29(2)15-17-30)31(13-10-19-8-11-25-12-9-19)22(27-21)20-6-4-3-5-7-20/h3-7,19,25H,8-17H2,1-2H3
InChIKeyTTXVBICBBQRDJB-UHFFFAOYSA-N
MW419.58 g/mol
LogP2.94
Rot. Bonds5

About 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine

6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine (PubChem CID 139996416) has the molecular formula C24H33N7 and a molecular weight of 419.58 g/mol. Its IUPAC name is 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine.

Molecular Properties

Compound Name6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine
PubChem CID139996416
Molecular FormulaC24H33N7
Molecular Weight419.58 g/mol
Exact Mass419.28
IUPAC Name6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine
SMILESCc1nc(N2CCN(C)CC2)nc2c1nc(-c1ccccc1)n2CCC1CCNCC1
InChIInChI=1S/C24H33N7/c1-18-21-23(28-24(26-18)30-16-14-29(2)15-17-30)31(13-10-19-8-11-25-12-9-19)22(27-21)20-6-4-3-5-7-20/h3-7,19,25H,8-17H2,1-2H3
InChIKeyTTXVBICBBQRDJB-UHFFFAOYSA-N
XLogP2.94
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine?
The IUPAC name of 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine (CID 139996416) is 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine.
What is the SMILES notation for 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine?
The canonical SMILES for 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine is Cc1nc(N2CCN(C)CC2)nc2c1nc(-c1ccccc1)n2CCC1CCNCC1.
What is the InChIKey of 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine?
The InChIKey is TTXVBICBBQRDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7/c1-18-21-23(28-24(26-18)30-16-14-29(2)15-17-30)31(13-10-19-8-11-25-12-9-19)22(27-21)20-6-4-3-5-7-20/h3-7,19,25H,8-17H2,1-2H3.
What are the key properties of 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine?
6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine has a molecular weight of 419.58 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylpiperazin-1-yl)-8-phenyl-9-(2-piperidin-4-ylethyl)purine is sourced from PubChem (CID 139996416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).